CID 166261

72230-95-6

Structural Information

Molecular Formula
C20H14N4O9S
SMILES
C1=CC(=C(C=C1N=NC2=CC(=C(C=C2)O)C(=O)O)S(=O)(=O)O)N=NC3=CC(=C(C=C3)O)C(=O)O
InChI
InChI=1S/C20H14N4O9S/c25-16-5-2-10(7-13(16)19(27)28)21-22-12-1-4-15(18(9-12)34(31,32)33)24-23-11-3-6-17(26)14(8-11)20(29)30/h1-9,25-26H,(H,27,28)(H,29,30)(H,31,32,33)
InChIKey
KYVGEWKTOGUGSN-UHFFFAOYSA-N
Compound name
5-[[4-[(3-carboxy-4-hydroxyphenyl)diazenyl]-3-sulfophenyl]diazenyl]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

486.04816 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.05544 205.0
[M+Na]+ 509.03738 212.7
[M+NH4]+ 504.08198 206.1
[M+K]+ 525.01132 209.9
[M-H]- 485.04088 207.5
[M+Na-2H]- 507.02283 210.8
[M]+ 486.04761 206.5
[M]- 486.04871 206.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.